CID 167583509

C209H227BCl15F4N35O24P — CID 167583509

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(C)cc23)[C@@H](C)C1.CCOC(=O)c1cc(C)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cc(C(=O)NC(=O)Nc2ccccc2C(C)C)c(Cl)nc1Cl.Cc1cc(C(=O)O)c(Cl)nc1Cl.Cc1cc(C(N)=O)c(Cl)nc1Cl.Cc1cc2c(=O)[nH]c(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(Cl)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1ccccc1F.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCNC[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1ccccc1F.O=P(Cl)(Cl)Cl.O[B]Oc1ccccc1F
InChIInChI=1S/C33H38FN5O3.C31H32FN5O2.C28H30FN5O.C27H34ClN5O3.C17H17Cl2N3O2.C17H15Cl2N3O.C17H16ClN3O2.C10H20N2O2.C9H9Cl2NO2.C7H6Cl2N2O.C7H5Cl2NO2.C6H5BFO2.Cl3OP/c1-20(2)23-12-9-11-15-27(23)39-30-25(18-21(3)28(35-30)24-13-8-10-14-26(24)34)29(36-31(39)40)38-17-16-37(19-22(38)4)32(41)42-33(5,6)7;1-6-27(38)35-15-16-36(21(5)18-35)29-24-17-20(4)28(23-12-7-9-13-25(23)32)33-30(24)37(31(39)34-29)26-14-10-8-11-22(26)19(2)3;1-17(2)20-9-6-8-12-24(20)34-27-22(26(32-28(34)35)33-14-13-30-16-19(33)4)15-18(3)25(31-27)21-10-5-7-11-23(21)29;1-16(2)19-10-8-9-11-21(19)33-24-20(14-17(3)22(28)29-24)23(30-25(33)34)32-13-12-31(15-18(32)4)26(35)36-27(5,6)7;1-9(2)11-6-4-5-7-13(11)20-17(24)22-16(23)12-8-10(3)14(18)21-15(12)19;1-9(2)11-6-4-5-7-13(11)22-16-12(15(19)21-17(22)23)8-10(3)14(18)20-16;1-9(2)11-6-4-5-7-13(11)21-15-12(16(22)20-17(21)23)8-10(3)14(18)19-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-14-9(13)6-4-5(2)7(10)12-8(6)11;1-3-2-4(7(10)12)6(9)11-5(3)8;1-3-2-4(7(11)12)6(9)10-5(3)8;8-5-3-1-2-4-6(5)10-7-9;1-5(2,3)4/h8-15,18,20,22H,16-17,19H2,1-7H3;6-14,17,19,21H,1,15-16,18H2,2-5H3;5-12,15,17,19,30H,13-14,16H2,1-4H3;8-11,14,16,18H,12-13,15H2,1-7H3;4-9H,1-3H3,(H2,20,22,23,24);4-9H,1-3H3;4-9H,1-3H3,(H,20,22,23);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3;2H,1H3,(H2,10,12);2H,1H3,(H,11,12);1-4,9H;/t22-;21-;19-;18-;;;;8-;;;;;/m0000...0...../s1
InChIKeySHHCUZSSPSQJRW-KFSMDUBLSA-N
MW4262.91 g/mol
LogP46.12
Rot. Bonds29

About CID 167583509

CID 167583509 (PubChem CID 167583509) has the molecular formula C209H227BCl15F4N35O24P and a molecular weight of 4262.91 g/mol.

Molecular Properties

Compound NameCID 167583509
PubChem CID167583509
Molecular FormulaC209H227BCl15F4N35O24P
Molecular Weight4262.91 g/mol
Exact Mass4253.27
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(C)cc23)[C@@H](C)C1.CCOC(=O)c1cc(C)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cc(C(=O)NC(=O)Nc2ccccc2C(C)C)c(Cl)nc1Cl.Cc1cc(C(=O)O)c(Cl)nc1Cl.Cc1cc(C(N)=O)c(Cl)nc1Cl.Cc1cc2c(=O)[nH]c(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(Cl)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1ccccc1F.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCNC[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1ccccc1F.O=P(Cl)(Cl)Cl.O[B]Oc1ccccc1F
InChIInChI=1S/C33H38FN5O3.C31H32FN5O2.C28H30FN5O.C27H34ClN5O3.C17H17Cl2N3O2.C17H15Cl2N3O.C17H16ClN3O2.C10H20N2O2.C9H9Cl2NO2.C7H6Cl2N2O.C7H5Cl2NO2.C6H5BFO2.Cl3OP/c1-20(2)23-12-9-11-15-27(23)39-30-25(18-21(3)28(35-30)24-13-8-10-14-26(24)34)29(36-31(39)40)38-17-16-37(19-22(38)4)32(41)42-33(5,6)7;1-6-27(38)35-15-16-36(21(5)18-35)29-24-17-20(4)28(23-12-7-9-13-25(23)32)33-30(24)37(31(39)34-29)26-14-10-8-11-22(26)19(2)3;1-17(2)20-9-6-8-12-24(20)34-27-22(26(32-28(34)35)33-14-13-30-16-19(33)4)15-18(3)25(31-27)21-10-5-7-11-23(21)29;1-16(2)19-10-8-9-11-21(19)33-24-20(14-17(3)22(28)29-24)23(30-25(33)34)32-13-12-31(15-18(32)4)26(35)36-27(5,6)7;1-9(2)11-6-4-5-7-13(11)20-17(24)22-16(23)12-8-10(3)14(18)21-15(12)19;1-9(2)11-6-4-5-7-13(11)22-16-12(15(19)21-17(22)23)8-10(3)14(18)20-16;1-9(2)11-6-4-5-7-13(11)21-15-12(16(22)20-17(21)23)8-10(3)14(18)19-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-14-9(13)6-4-5(2)7(10)12-8(6)11;1-3-2-4(7(10)12)6(9)11-5(3)8;1-3-2-4(7(11)12)6(9)10-5(3)8;8-5-3-1-2-4-6(5)10-7-9;1-5(2,3)4/h8-15,18,20,22H,16-17,19H2,1-7H3;6-14,17,19,21H,1,15-16,18H2,2-5H3;5-12,15,17,19,30H,13-14,16H2,1-4H3;8-11,14,16,18H,12-13,15H2,1-7H3;4-9H,1-3H3,(H2,20,22,23,24);4-9H,1-3H3;4-9H,1-3H3,(H,20,22,23);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3;2H,1H3,(H2,10,12);2H,1H3,(H,11,12);1-4,9H;/t22-;21-;19-;18-;;;;8-;;;;;/m0000...0...../s1
InChIKeySHHCUZSSPSQJRW-KFSMDUBLSA-N
XLogP46.12
TPSA715.58 Ų
H-Bond Donors8
H-Bond Acceptors50
Rotatable Bonds29
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004262.91
LogP ≤ 546.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1050

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Related Compounds

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CID 159919992
tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 140956838
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235049
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522
tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 158718646
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
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4-bromo-5-chloro-N-[2-(2,6-diethylphenyl)acetyl]-2-fluorobenzamide;7-bromo-6-chloro-1-(2,6-diethylphenyl)quinazoline-2,4-dione;4-bromo-5-chloro-2-fluorobenzamide;tert-butyl (3S)-4-[7-bromo-6-chloro-1-(2,6-diethylphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2,6-diethylaniline;(2-fluorophenyl)boronic acid;4,6,7-trichloro-1-(2,6-diethylphenyl)quinazolin-2-one
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tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
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1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-4-[1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 167583509?
The IUPAC name of CID 167583509 (CID 167583509) is not available.
What is the SMILES notation for CID 167583509?
The canonical SMILES for CID 167583509 is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(C)cc23)[C@@H](C)C1.CCOC(=O)c1cc(C)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cc(C(=O)NC(=O)Nc2ccccc2C(C)C)c(Cl)nc1Cl.Cc1cc(C(=O)O)c(Cl)nc1Cl.Cc1cc(C(N)=O)c(Cl)nc1Cl.Cc1cc2c(=O)[nH]c(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(Cl)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1ccccc1F.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCNC[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1ccccc1F.O=P(Cl)(Cl)Cl.O[B]Oc1ccccc1F.
What is the InChIKey of CID 167583509?
The InChIKey is SHHCUZSSPSQJRW-KFSMDUBLSA-N. The full InChI is InChI=1S/C33H38FN5O3.C31H32FN5O2.C28H30FN5O.C27H34ClN5O3.C17H17Cl2N3O2.C17H15Cl2N3O.C17H16ClN3O2.C10H20N2O2.C9H9Cl2NO2.C7H6Cl2N2O.C7H5Cl2NO2.C6H5BFO2.Cl3OP/c1-20(2)23-12-9-11-15-27(23)39-30-25(18-21(3)28(35-30)24-13-8-10-14-26(24)34)29(36-31(39)40)38-17-16-37(19-22(38)4)32(41)42-33(5,6)7;1-6-27(38)35-15-16-36(21(5)18-35)29-24-17-20(4)28(23-12-7-9-13-25(23)32)33-30(24)37(31(39)34-29)26-14-10-8-11-22(26)19(2)3;1-17(2)20-9-6-8-12-24(20)34-27-22(26(32-28(34)35)33-14-13-30-16-19(33)4)15-18(3)25(31-27)21-10-5-7-11-23(21)29;1-16(2)19-10-8-9-11-21(19)33-24-20(14-17(3)22(28)29-24)23(30-25(33)34)32-13-12-31(15-18(32)4)26(35)36-27(5,6)7;1-9(2)11-6-4-5-7-13(11)20-17(24)22-16(23)12-8-10(3)14(18)21-15(12)19;1-9(2)11-6-4-5-7-13(11)22-16-12(15(19)21-17(22)23)8-10(3)14(18)20-16;1-9(2)11-6-4-5-7-13(11)21-15-12(16(22)20-17(21)23)8-10(3)14(18)19-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-14-9(13)6-4-5(2)7(10)12-8(6)11;1-3-2-4(7(10)12)6(9)11-5(3)8;1-3-2-4(7(11)12)6(9)10-5(3)8;8-5-3-1-2-4-6(5)10-7-9;1-5(2,3)4/h8-15,18,20,22H,16-17,19H2,1-7H3;6-14,17,19,21H,1,15-16,18H2,2-5H3;5-12,15,17,19,30H,13-14,16H2,1-4H3;8-11,14,16,18H,12-13,15H2,1-7H3;4-9H,1-3H3,(H2,20,22,23,24);4-9H,1-3H3;4-9H,1-3H3,(H,20,22,23);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3;2H,1H3,(H2,10,12);2H,1H3,(H,11,12);1-4,9H;/t22-;21-;19-;18-;;;;8-;;;;;/m0000...0...../s1.
What are the key properties of CID 167583509?
CID 167583509 has a molecular weight of 4262.91 g/mol, XLogP of 46.12, 29 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167583509 is sourced from PubChem (CID 167583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).